5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline

C15H17ClN2O2S — CID 115555811

IUPAC5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline
SMILESCCCC(Nc1cc(Cl)c([N+](=O)[O-])cc1C)c1cccs1
InChIInChI=1S/C15H17ClN2O2S/c1-3-5-12(15-6-4-7-21-15)17-13-9-11(16)14(18(19)20)8-10(13)2/h4,6-9,12,17H,3,5H2,1-2H3
InChIKeyVKANGKVSTZYWRO-UHFFFAOYSA-N
MW324.83 g/mol
LogP5.57
Rot. Bonds6

About 5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline

5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline (PubChem CID 115555811) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline
PubChem CID115555811
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline
SMILESCCCC(Nc1cc(Cl)c([N+](=O)[O-])cc1C)c1cccs1
InChIInChI=1S/C15H17ClN2O2S/c1-3-5-12(15-6-4-7-21-15)17-13-9-11(16)14(18(19)20)8-10(13)2/h4,6-9,12,17H,3,5H2,1-2H3
InChIKeyVKANGKVSTZYWRO-UHFFFAOYSA-N
XLogP5.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.83
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline
CID 114449231
4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 43719388
2,5-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 103144969
1-ethyl-3-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine
CID 66010845
5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline
CID 115555788
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 133336501
3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide
CID 104668230
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 60781040
3,5-dichloro-2-N-methyl-6-N-(1-thiophen-2-ylbutyl)pyridine-2,6-diamine
CID 102757081
3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine
CID 66016189

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline?
The IUPAC name of 5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline (CID 115555811) is 5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline.
What is the SMILES notation for 5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline?
The canonical SMILES for 5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline is CCCC(Nc1cc(Cl)c([N+](=O)[O-])cc1C)c1cccs1.
What is the InChIKey of 5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline?
The InChIKey is VKANGKVSTZYWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-3-5-12(15-6-4-7-21-15)17-13-9-11(16)14(18(19)20)8-10(13)2/h4,6-9,12,17H,3,5H2,1-2H3.
What are the key properties of 5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline?
5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline has a molecular weight of 324.83 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline is sourced from PubChem (CID 115555811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).